Select a section from the left sidebar
Scalardysin-A
- Family: Animalia - Thorectidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Scalarane-Type Sesterterpene
| Canonical Smiles | CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@]([C@@H]3CC(=O)[C@@]2([C@@H]2[C@H]1[C@@](C)(O)OC2)C)(C)CCCC4(C)C |
|---|---|
| InChI | InChI=1S/C28H44O5/c1-16(29)33-18-13-21-26(5)12-9-19-24(2,3)10-8-11-25(19,4)20(26)14-22(30)27(21,6)17-15-32-28(7,31)23(17)18/h17-21,23,31H,8-15H2,1-7H3/t17-,18-,19+,20-,21-,23+,25-,26+,27+,28-/m0/s1 |
| InChIKey | YTAGCJWXVWWMHC-DJEBPTQZSA-N |
| Formula | C28H44O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 460.66 |
| Rotatable Bonds | 1 |
| TPSA | 72.83 |
| LogP | 5.14 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 460.32 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Phyllospongia lamellosa | Thorectidae | Animalia | 1162757 |
Showing of synonyms
Scalardysin-A
- Hassan MHA, Rateb ME, et al. (2015). Scalarane sesterterpenes from the Egyptian Red Sea sponge Phyllospongia lamellosa. Tetrahedron,2015,71,(4),577-583. [View]
No compound-protein relationship available.
SMILES: C1OCC(C12)CCC3C2C(=O)CC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 460.66 g/mol
Antibacterial
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.63
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.39
- Plasma Protein Binding
- 84.27
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.52
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.35
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.34
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.39
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -88.56
- Rat (Acute)
- 2.23
- Rat (Chronic Oral)
- 1.28
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 483.16
- Hydration Free Energy
- -2.63
- Log(D) at pH=7.4
- 4.63
- Log(P)
- 4.72
- Log S
- -5.61
- Log(Vapor Pressure)
- -8.28
- Melting Point
- 225.86
- pKa Acid
- 8.59
- pKa Basic
- 5.65